1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

C22H33N5OS — CID 111832841

IUPAC1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1csc(CC)n1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H33N5OS/c1-4-21-26-17(16-29-21)14-24-22(23-5-2)25-15-19(27-12-8-9-13-27)18-10-6-7-11-20(18)28-3/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyBGTCRUFVZCZLSO-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.61
Rot. Bonds9

About 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine

1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111832841) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111832841
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESCCN/C(=N\Cc1csc(CC)n1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C22H33N5OS/c1-4-21-26-17(16-29-21)14-24-22(23-5-2)25-15-19(27-12-8-9-13-27)18-10-6-7-11-20(18)28-3/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyBGTCRUFVZCZLSO-UHFFFAOYSA-N
XLogP3.61
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111775032
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775031
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111515865
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775027
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707915
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111322967
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111020392
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111830473
N-tert-butyl-2-[[ethylamino-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111384195
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111832841) is 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is CCN/C(=N\Cc1csc(CC)n1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is BGTCRUFVZCZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-21-26-17(16-29-21)14-24-22(23-5-2)25-15-19(27-12-8-9-13-27)18-10-6-7-11-20(18)28-3/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine?
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 415.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111832841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).